CID 6872300

303104-06-5

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
CC1=C(NN=C1C2=CC=C(C=C2)OC)C(=O)N/N=C/C3=CC=CS3
InChI
InChI=1S/C17H16N4O2S/c1-11-15(12-5-7-13(23-2)8-6-12)19-20-16(11)17(22)21-18-10-14-4-3-9-24-14/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10+
InChIKey
WSRIVCMPTCADGW-VCHYOVAHSA-N
Compound name
3-(4-methoxyphenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0994 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.106676 178.2
[M+Na]+ 363.088618 187.5
[M-H]- 339.092124 187.4
[M+NH4]+ 358.133223 192.9
[M+K]+ 379.062558 182.1
[M+H-H2O]+ 323.096660 169.6
[M+HCOO]- 385.097601 200.4
[M+CH3COO]- 399.113251 189.9
[M+Na-2H]- 361.074066 178.3
[M]+ 340.09885142 183.0
[M]- 340.09994858 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.